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Topology optimization is used to systematically design contact-aided thermo-mechanical regulators, i.e. components whose effective thermal conductivity is tunable by mechanical deformation and contact. The thermo-mechanical interactions are…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a…
Adaptive structures are characterized by their ability to adjust their geometrical and other properties to changing loads or requirements during service. This contribution deals with a method for the design of quasi-static motions of…
A topology optimization method is presented for the design of periodic microstructured materials with prescribed homogenized nonlinear constitutive properties over finite strain ranges. The mechanical model assumes linear elastic isotropic…
We present a genetic algorithm developed (GA) to optimize molecular AF_6 cluster configurations with respect to their energy. The method is based on the Darvin's evolutionary theory: structures with lowest energies survive in a system of…
Gradient porous structured materials possess significant potential of being applied in many engineering fields. To accelerate the design process of infill graded microstructures, a novel asymptotic homogenisation topology optimisation…
In this paper we present a mixed projection- and density-based topology optimization approach. The aim is to combine the benefits of both parametrizations: the explicit geometric representation provides specific controls on certain design…
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and…
Structural variants compose the majority of human genetic variation, but are difficult to assess using current genomic sequencing technologies. Optical mapping technologies, which measure the size of chromosomal fragments between labeled…
For a wide class of Hamiltonians, a novel method to obtain lower and upper bounds for the lowest energy is presented. Unlike perturbative or variational techniques, this method does not involve the computation of any integral (a…
In this paper, we propose a sensitivity-free and multi-objective structural design methodology called data-driven topology design. It is schemed to obtain high-performance material distributions from initially given material distributions…
We introduce GO-Diff, a diffusion-based method for global structure optimization that learns to directly sample low-energy atomic configurations without requiring prior data or explicit relaxation. GO-Diff is trained from scratch using a…
In recent decades, cold atom experiments have become increasingly complex. While computers control most parameters, optimization is mostly done manually. This is a time-consuming task for a high-dimensional parameter space with unknown…
In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost…
The design of porous infill structures presents significant challenges due to their complex geometric configurations, such as the accurate representation of geometric boundaries and the control of localized maximum stress. In current…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Structural topology optimization, which aims to find the optimal physical structure that maximizes mechanical performance, is vital in engineering design applications in aerospace, mechanical, and civil engineering. Generative adversarial…
Potential and mass barriers in graphene introduce electron scattering, modulating transmission probabilities. Complex multi-barrier setups allow electron transmission to be controlled with high precision, but have a huge design space of…
This paper presents the coupling of a building thermal simulation code with genetic algorithms (GAs). GAs are randomized search algorithms that are based on the mechanisms of natural selection and genetics. We show that this coupling allows…